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BACHEM-ZINC04899810

 MMsINC code: MMs00485364
Type: Neutral
Formula: C20H33N3O3
SMILES:   OC(CNC(C(C)C)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1)C
InChI:   InChI=1/C20H33N3O3/c1-13(2)11-17(19(25)22-16-9-7-6-8-10-16)23-20(26)18(14(3)4)21-12-15(5)24/h6-10,13-15,17-18,21,24H,11-12H2,1-5H3,(H,22,25)(H,23,26)/t15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -3.94132  SlogP: 2.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757695  Sterimol/B1: 2.15432  Sterimol/B2: 3.10988  Sterimol/B3: 5.43673
  Sterimol/B4: 8.41597  Sterimol/L: 18.5026 
 
 Surface and Volume Properties
  Accessible surface: 684.693  Positive charged surface: 453.49  Negative charged surface: 231.203  Volume: 378.625
  Hydrophobic surface: 493.862  Hydrophilic surface: 190.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.